IUPAC Name: 3-carbamimidoylsulfanylpropyl carbamimidothioate dihydrobromide
Empirical Formula: C5H14Br2N4S2
Molecular Weight: 354.1295g/mol
H-Bond Donor: 4
H-Bond Acceptor: 4
Rotatable Bond Count: 6
Exact Mass: 353.900616
MonoIsotopic Mass: 351.902663
Topological Polar Surface Area: 99.7
Heavy Atom Count: 13
Formal Charge: 0
Complexity 131
Flash Point: 161.7 °C
Enthalpy of Vaporization: 58.77 kJ/mol
Boiling Point: 343.8 °C at 760 mmHg
Vapour Pressure: 6.86E-05 mmHg at 25°C
Canonical SMILES: C(CSC(=N)N)CSC(=N)N.Br.Br
InChI: InChI=1S/C5H12N4S2.2BrH/c6-4(7)10-2-1-3-11-5(8)9;;/h1-3H2,(H3,6,7)(H3,8,9);2*1H
InChIKey: VKQIPFNBHQJEQV-UHFFFAOYSA-N
Structure of Propane diisothiourea dihydrobromide (CAS NO.5442-32-0):
1. | ipr-mus LD50:250 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-490 . |
Reported in EPA TSCA Inventory.
Poison by intraperitoneal route. When heated to decomposition it emits very toxic fumes of HBr, SOx, and NOx.
Propane diisothiourea dihydrobromide , its cas register number is 5442-32-0. It also can be called 2,2'-Trimethylenebis(2-thiopseudourea) dihydrobromide ; AI3-62287 ; EINECS 226-635-5 ; NSC 12755 Pseudourea, 2,2'-trimethylenebis(2-thio-, dihydrobromide ; Pseudourea, 2,2'-trimethylenedithiodi-, dihydrobromide ; Pseudourea, propanebis(2'-thio-, dihydrobromide . When heated to decomposition it emits very toxic fumes of HBr, SOx, and NOx. Wear suitable protective clothing and gloves when contact with Propane diisothiourea dihydrobromide (CAS NO.5442-32-0).
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